S-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate

C20H25NO2S — CID 126587843

IUPACS-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
SMILESCCc1ccc(OCc2c(CC)cccc2NC(=O)SC)c(C)c1
InChIInChI=1S/C20H25NO2S/c1-5-15-10-11-19(14(3)12-15)23-13-17-16(6-2)8-7-9-18(17)21-20(22)24-4/h7-12H,5-6,13H2,1-4H3,(H,21,22)
InChIKeyDXLZMDSNHCSVJM-UHFFFAOYSA-N
MW343.49 g/mol
LogP5.59
Rot. Bonds6

About S-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate

S-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate (PubChem CID 126587843) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is S-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
PubChem CID126587843
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC NameS-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
SMILESCCc1ccc(OCc2c(CC)cccc2NC(=O)SC)c(C)c1
InChIInChI=1S/C20H25NO2S/c1-5-15-10-11-19(14(3)12-15)23-13-17-16(6-2)8-7-9-18(17)21-20(22)24-4/h7-12H,5-6,13H2,1-4H3,(H,21,22)
InChIKeyDXLZMDSNHCSVJM-UHFFFAOYSA-N
XLogP5.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.49
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]carbamothioate
CID 126587842
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate
CID 126587851
S-methyl N-[3-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126587855
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]carbamothioate
CID 126587970
S-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122626847
S-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588861
S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate
CID 126588855
O-methyl N-[2-[(2,4-diethylphenoxy)methyl]-3-ethylphenyl]carbamothioate
CID 126588081
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate
CID 122626551
S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588850
1-[3-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-3-methylurea
CID 126589307
fluoromethyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]carbamate
CID 126589277

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate?
The IUPAC name of S-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate (CID 126587843) is S-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate.
What is the SMILES notation for S-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate?
The canonical SMILES for S-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate is CCc1ccc(OCc2c(CC)cccc2NC(=O)SC)c(C)c1.
What is the InChIKey of S-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate?
The InChIKey is DXLZMDSNHCSVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-5-15-10-11-19(14(3)12-15)23-13-17-16(6-2)8-7-9-18(17)21-20(22)24-4/h7-12H,5-6,13H2,1-4H3,(H,21,22).
What are the key properties of S-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate?
S-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate has a molecular weight of 343.49 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate is sourced from PubChem (CID 126587843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).